6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one

C18H14FN5O3 — CID 47023811

IUPAC6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H14FN5O3/c1-10(24-22-18(21-23-24)12-3-2-4-13(19)7-12)17(26)11-5-6-15-14(8-11)20-16(25)9-27-15/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyFBOVRDODNSCNHR-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.25
Rot. Bonds4

About 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 47023811) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID47023811
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Name6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc(-c2cccc(F)c2)n1
InChIInChI=1S/C18H14FN5O3/c1-10(24-22-18(21-23-24)12-3-2-4-13(19)7-12)17(26)11-5-6-15-14(8-11)20-16(25)9-27-15/h2-8,10H,9H2,1H3,(H,20,25)
InChIKeyFBOVRDODNSCNHR-UHFFFAOYSA-N
XLogP2.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]propanamide
CID 43024305
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
2-[2-methyl-1-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]oxypropan-2-yl]isoindole-1,3-dione
CID 84572072
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-[2-[(4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 154863381
6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25345205
2-[5-(3-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46583399

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 47023811) is 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one is CC(C(=O)c1ccc2c(c1)NC(=O)CO2)n1nnc(-c2cccc(F)c2)n1.
What is the InChIKey of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FBOVRDODNSCNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3/c1-10(24-22-18(21-23-24)12-3-2-4-13(19)7-12)17(26)11-5-6-15-14(8-11)20-16(25)9-27-15/h2-8,10H,9H2,1H3,(H,20,25).
What are the key properties of 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 367.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(3-fluorophenyl)tetrazol-2-yl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 47023811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).